60190933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 25 3 4 5 15 11 35 8 9 13 8 9 10 26 11 27 13 28 12 14 29 30 16 17 18 31 32 33 34 19 36 20 21 19 37 38 22 39 23 40 24 41 24 42 25 43 44 45 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 7 8 10 9 26 2 1 8 5 7 11 27 1 1 9 5 7 13 28 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 6.3301 4.123 7.3301 5.3301 6.3301 9.0372 6.3301 5.623 7.0372 6.3301 4.623 5.4641 8.0372 7.1962 6.3301 5.4641 4.5981 7.1962 6.3301 4.5981 3.732 3.732 2.866 2.866 2 7.1154 5.3858 7.2745 4.0404 4.7307 7.7331 6.9501 6.3301 5.7101 3.503 4.9272 7.7331 6.3301 5.135 3.732 3.732 2.3291 2.31 1.4631 1.69 2.2071 1.366 2.2071 2.2071 1.2071 0.5 -0.2071 0.5 0.5 -1.2071 0.5 -1.7071 0.5 -1.7071 3.2071 -2.7071 -1.2071 -2.7071 -3.2071 -0.2071 -1.7071 0.2929 -1.2071 -0.2071 0.2929 -0.5324 1.0728 1.0728 0.2879 -0.1106 -1.3971 3.2071 3.8271 3.2071 1.366 -3.0171 -3.0171 -3.8271 0.1029 -2.3271 0.9129 -1.5171 0.8298 0.6029 -0.244 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 10 10 12 14 16 17 17 18 20 21 22 23 26 11 13 12 14 16 18 19 20 21 19 22 23 24 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 612 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000580000000000306000000000000000014000001E04004800000D28E19806B200820002029006204200700200002000000888000800880AB02280911184600024800098880FB0C0F00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-[2-(p-tolyl)phenyl]azetidine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-4-(hydroxymethyl)-3-[2-(4-methylphenyl)phenyl]-1-methylsulfonyl-2-azetidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>S</I>)-4-(hydroxymethyl)-3-[2-(4-methylphenyl)phenyl]-1-methylsulfonylazetidine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-4-(hydroxymethyl)-3-[2-(4-methylphenyl)phenyl]-1-methylsulfonylazetidine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-4-(hydroxymethyl)-3-[2-(4-methylphenyl)phenyl]-1-methylsulfonyl-azetidine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S)-1-mesyl-4-methylol-3-[2-(p-tolyl)phenyl]azetidine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O3S/c1-13-7-9-14(10-8-13)15-5-3-4-6-16(15)19-17(11-20)21(18(19)12-22)25(2,23)24/h3-10,17-19,22H,12H2,1-2H3/t17-,18-,19+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZWDUJUWQWMDIHH-QRVBRYPASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.11946368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC=CC=C2C3C(N(C3C#N)S(=O)(=O)C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC=CC=C2[C@@H]3[C@H](N([C@@H]3C#N)S(=O)(=O)C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.11946368 25 3 3 0 0 0 0 0 1 -1